ZYW
  Mrv0541 02241214192D          

 19 21  0  0  0  0            999 V2000
    1.4409   -1.0855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -1.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.9770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4170    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08781

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

> <INCHI_KEY>
BJUBFXSKTBULRW-ZETCQYMHSA-N

> <FORMULA>
C11H14BrN5O

> <MOLECULAR_WEIGHT>
312.166

> <EXACT_MASS>
311.038172742

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6958290309960877

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33082962195701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.0322266911959756

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949425423743513

> <JCHEM_PKA_STRONGEST_BASIC>
9.027883961006642

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
72.61470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

$$$$